diethyloxidanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

C28H11BF20O — CID 15502117

IUPACdiethyloxidanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESCC[OH+]CC.Fc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C24BF20.C4H10O/c26-5-1(6(27)14(35)21(42)13(5)34)25(2-7(28)15(36)22(43)16(37)8(2)29,3-9(30)17(38)23(44)18(39)10(3)31)4-11(32)19(40)24(45)20(41)12(4)33;1-3-5-4-2/h;3-4H2,1-2H3/q-1;/p+1
InChIKeyJWJBSLMWIPWFCR-UHFFFAOYSA-O
MW754.17 g/mol
LogP6.40
Rot. Bonds6

About diethyloxidanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

diethyloxidanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 15502117) has the molecular formula C28H11BF20O and a molecular weight of 754.17 g/mol. Its IUPAC name is diethyloxidanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

Compound Namediethyloxidanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
PubChem CID15502117
Molecular FormulaC28H11BF20O
Molecular Weight754.17 g/mol
Exact Mass754.06
IUPAC Namediethyloxidanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESCC[OH+]CC.Fc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C24BF20.C4H10O/c26-5-1(6(27)14(35)21(42)13(5)34)25(2-7(28)15(36)22(43)16(37)8(2)29,3-9(30)17(38)23(44)18(39)10(3)31)4-11(32)19(40)24(45)20(41)12(4)33;1-3-5-4-2/h;3-4H2,1-2H3/q-1;/p+1
InChIKeyJWJBSLMWIPWFCR-UHFFFAOYSA-O
XLogP6.40
TPSA12.80 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.17
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyloxidanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
The IUPAC name of diethyloxidanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 15502117) is diethyloxidanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.
What is the SMILES notation for diethyloxidanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
The canonical SMILES for diethyloxidanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is CC[OH+]CC.Fc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.
What is the InChIKey of diethyloxidanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
The InChIKey is JWJBSLMWIPWFCR-UHFFFAOYSA-O. The full InChI is InChI=1S/C24BF20.C4H10O/c26-5-1(6(27)14(35)21(42)13(5)34)25(2-7(28)15(36)22(43)16(37)8(2)29,3-9(30)17(38)23(44)18(39)10(3)31)4-11(32)19(40)24(45)20(41)12(4)33;1-3-5-4-2/h;3-4H2,1-2H3/q-1;/p+1.
What are the key properties of diethyloxidanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
diethyloxidanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 754.17 g/mol, XLogP of 6.40, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for diethyloxidanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 15502117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).